CYCLODEXTRIN INCLUSION COMPLEXES - MM2 CALCULATIONS REPRODUCING BIMODAL INCLUSIONS

被引：62

作者：

FATHALLAH, M ^{[1
]}

FOTIADU, F ^{[1
]}

JAIME, C ^{[1
]}

机构：

[1] UNIV AUTONOMA BARCELONA,FAC CIENCIES,DEPT QUIM,E-08193 BARCELONA,SPAIN

来源：

JOURNAL OF ORGANIC CHEMISTRY | 1994年 / 59卷 / 06期

关键词：

D O I：

10.1021/jo00085a015

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

MM2 calculations correctly reproduce both the X-ray geometry of gamma-cyclodextrin and its ability to distinguish between various alkyl substituents on a substrate, leading to different host-guest complexes. The theoretical results show a clear correlation with experiments. Solvent effects seem to be unimportant for the complexation preference within a series of compounds. The inclusion process is mainly, but not exclusively, controlled by van der Waals attractions.

引用

页码：1288 / 1293

页数：6

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